[gmx-users] OPLS-AA and water
spoel at xray.bmc.uu.se
Thu Oct 7 22:26:02 CEST 2004
On Thu, 2004-10-07 at 20:23, David L. Bostick wrote:
> thanks David. After reading your paper diagonally, I see that it is often
> used with SPC, although better with tip4p. I have an additional question
> about your paper. In the simulations of the villin headpiece with dummy
> hydrogens, did the water have heavy hydrogens, or were you able to get by
> with a 4 fs. timestep even with regular hydrogens?
No, just normal hydrogens there.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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